1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide

C22H45BrN2 — CID 71394755

IUPAC1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CN(CCC)C1.[Br-]
InChIInChI=1S/C22H44N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-20-23(22-24)18-4-2;/h20-21H,3-19,22H2,1-2H3;1H
InChIKeyDWZHKDTWXKAZQI-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.51
Rot. Bonds17

About 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide

1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide (PubChem CID 71394755) has the molecular formula C22H45BrN2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide
PubChem CID71394755
Molecular FormulaC22H45BrN2
Molecular Weight417.52 g/mol
Exact Mass416.28
IUPAC Name1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[NH+]1C=CN(CCC)C1.[Br-]
InChIInChI=1S/C22H44N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-20-23(22-24)18-4-2;/h20-21H,3-19,22H2,1-2H3;1H
InChIKeyDWZHKDTWXKAZQI-UHFFFAOYSA-N
XLogP2.51
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide?
The IUPAC name of 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide (CID 71394755) is 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide is CCCCCCCCCCCCCCCC[NH+]1C=CN(CCC)C1.[Br-].
What is the InChIKey of 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide?
The InChIKey is DWZHKDTWXKAZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-20-23(22-24)18-4-2;/h20-21H,3-19,22H2,1-2H3;1H.
What are the key properties of 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide?
1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide has a molecular weight of 417.52 g/mol, XLogP of 2.51, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 71394755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).